N-cyclohexyl-N-methyl-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide

• ChemBase ID: 355619
• Molecular Formular: C32H44F3N5O
• Molecular Mass: 571.7198696
• Monoisotopic Mass: 571.34979571
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3ncccc3)CCC(=O)N(C3CCCCC3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: CN(C(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccn1)C1CCCCC1
• InChI: InChI=1S/C32H44F3N5O/c1-37(28-10-3-2-4-11-28)31(41)14-13-25-23-38(24-27-9-5-6-16-36-27)17-15-30(25)40-20-18-39(19-21-40)29-12-7-8-26(22-29)32(33,34)35/h5-9,12,16,22,25,28,30H,2-4,10-11,13-15,17-21,23-24H2,1H3/t25-,30+/m0/s1
• InChIKey: PURKDPIBLHDKOM-SETSBSEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-N-methyl-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide
• IUPAC Traditional name: N-cyclohexyl-N-methyl-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide
• Synonyms: N-cyclohexyl-N-methyl-3-((3S*,4R*)-1-(2-pyridinylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3066086
• LogD (pH = 7.4): 3.510995
• Log P: 4.9092355
• Molar Refractivity: 157.8086 cm^3
• Polarizability: 59.994087 Å^3
• Polar Surface Area: 42.92 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.04
• LOG S: -5.59
• Polar Surface Area: 42.92 Å^2
• Rotatable Bonds: 8